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Compound Detail

CHEMBL4642520

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Cc1cc(/C=C/C=C/c2ccc(N(C)C)cc2)cc(C)[n+]1CCCCCc1c[nH]cn1.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4642520
Phase Preclinical
Structure Type MOL
InChI Key APWOSIJGLAZRMM-UHFFFAOYSA-M
Parent Compound CHEMBL4650832
Active Moiety CHEMBL4650832
4
Targets
11
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

415.6
MW (Da)
5.52
ALogP
2
HBA
1
HBD
35.8
PSA (Ų)
0.27
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H36F6N4O4
MW 642.64
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.14

Activity Summary

Kd 6 meas. best 9.01
Ki 3 meas. best 9.04
EC50 2 meas. best 7.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H3 receptor
CHEMBL264
 Ki 9.04 9.04 0.9 1
Histamine H3 receptor
CHEMBL264
 Kd 9.01 8.975 1.0 2
Histamine H4 receptor
CHEMBL3759
 Ki 7.47 7.47 33.9 1
Histamine H4 receptor
CHEMBL3759
 EC50 7.19 7.165 64.6 2
Histamine H4 receptor
CHEMBL3759
 Kd 7.11 7.105 77.6 2
Histamine H4 receptor
CHEMBL5657
 Kd 6.81 6.8 154.0 2
Histamine H2 receptor
CHEMBL1941
 Ki 5.74 5.74 1819.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H3 receptor Ki = 0.912 nM 9.04 Displacement of [3H]-UR-PI294 from Galphai2/Gbeta1gamma2-coupled human recombina... 32420741
Histamine H3 receptor Kd = 0.97 nM 9.01 Binding affinity to human recombinant NLuc/GPCR-fused H3R expressed in HEK293T c... 32420741
Histamine H3 receptor Kd = 1.148 nM 8.94 Binding affinity to human recombinant NLuc/GPCR-fused H3R expressed in HEK293T c... 32420741
Histamine H4 receptor Ki = 33.88 nM 7.47 Displacement of [3H]-histamine from Galphai2/Gbeta1gamma2-coupled human recombin... 32420741
Histamine H4 receptor EC50 = 64.57 nM 7.19 Agonist activity at human H4R expressed in HEK293 cells co-expressing ELucC/ELuc... 32420741
Histamine H4 receptor EC50 = 72.44 nM 7.14 Agonist activity at human H4R expressed in HEK293-SF-hH4R-His6-CRE-Luc cells inc... 32420741
Histamine H4 receptor Kd = 77.62 nM 7.11 Binding affinity to human recombinant NLuc/GPCR-fused H4R expressed in HEK293T c... 32420741
Histamine H4 receptor Kd = 79.5 nM 7.1 Binding affinity to human recombinant NLuc/GPCR-fused H4R expressed in HEK293T c... 32420741
Histamine H4 receptor Kd = 154.0 nM 6.81 Binding affinity to mouse recombinant NLuc/GPCR-fused H4R expressed in HEK293T c... 32420741
Histamine H4 receptor Kd = 162.18 nM 6.79 Binding affinity to mouse recombinant NLuc/GPCR-fused H4R expressed in HEK293T c... 32420741
Histamine H2 receptor Ki = 1819.7 nM 5.74 Displacement of [3H]UR-DE257 from Gsalphas-coupled human recombinant H2R express... 32420741

Literature References

PubMed DOI Target Context # Activities
32420741 10.1021/acs.jmedchem.0c00160 Histamine H4 receptor 8
32420741 10.1021/acs.jmedchem.0c00160 Histamine H3 receptor 4
32420741 10.1021/acs.jmedchem.0c00160 Histamine H2 receptor 1
32420741 10.1021/acs.jmedchem.0c00160 Histamine H1 receptor 1
32420741 10.1021/acs.jmedchem.0c00160 Unchecked 1

Data from ChEMBL 36 via Core Engine